2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline

C13H13NO2S2 — CID 694184

IUPAC2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C13H13NO2S2/c15-18(16,13-6-3-9-17-13)14-8-7-11-4-1-2-5-12(11)10-14/h1-6,9H,7-8,10H2
InChIKeyKHXJIMUYAWIMRC-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.50
Rot. Bonds2

About 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline

2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 694184) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID694184
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C13H13NO2S2/c15-18(16,13-6-3-9-17-13)14-8-7-11-4-1-2-5-12(11)10-14/h1-6,9H,7-8,10H2
InChIKeyKHXJIMUYAWIMRC-UHFFFAOYSA-N
XLogP2.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 694184) is 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1cccs1)N1CCc2ccccc2C1.
What is the InChIKey of 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KHXJIMUYAWIMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c15-18(16,13-6-3-9-17-13)14-8-7-11-4-1-2-5-12(11)10-14/h1-6,9H,7-8,10H2.
What are the key properties of 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 279.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 694184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).